N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide

C38H44N4O3 — CID 23129945

IUPACN-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide
SMILESCCCCCN(CCCCC)C(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C38H44N4O3/c1-3-5-12-20-42(21-13-6-4-2)38(44)36(41-37(43)31-22-29-16-10-11-17-34(29)39-26-31)23-30-25-40-35-19-18-32(24-33(30)35)45-27-28-14-8-7-9-15-28/h7-11,14-19,22,24-26,36,40H,3-6,12-13,20-21,23,27H2,1-2H3,(H,41,43)
InChIKeyZNOZFOOJNXRTTB-UHFFFAOYSA-N
MW604.80 g/mol
LogP7.85
Rot. Bonds16

About N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide

N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide (PubChem CID 23129945) has the molecular formula C38H44N4O3 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide
PubChem CID23129945
Molecular FormulaC38H44N4O3
Molecular Weight604.80 g/mol
Exact Mass604.34
IUPAC NameN-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide
SMILESCCCCCN(CCCCC)C(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C38H44N4O3/c1-3-5-12-20-42(21-13-6-4-2)38(44)36(41-37(43)31-22-29-16-10-11-17-34(29)39-26-31)23-30-25-40-35-19-18-32(24-33(30)35)45-27-28-14-8-7-9-15-28/h7-11,14-19,22,24-26,36,40H,3-6,12-13,20-21,23,27H2,1-2H3,(H,41,43)
InChIKeyZNOZFOOJNXRTTB-UHFFFAOYSA-N
XLogP7.85
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide?
The IUPAC name of N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide (CID 23129945) is N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide is CCCCCN(CCCCC)C(=O)C(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)c1cnc2ccccc2c1.
What is the InChIKey of N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide?
The InChIKey is ZNOZFOOJNXRTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O3/c1-3-5-12-20-42(21-13-6-4-2)38(44)36(41-37(43)31-22-29-16-10-11-17-34(29)39-26-31)23-30-25-40-35-19-18-32(24-33(30)35)45-27-28-14-8-7-9-15-28/h7-11,14-19,22,24-26,36,40H,3-6,12-13,20-21,23,27H2,1-2H3,(H,41,43).
What are the key properties of N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide?
N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide has a molecular weight of 604.80 g/mol, XLogP of 7.85, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dipentylamino)-1-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propan-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 23129945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).